4-[16-(N-dibenzofuran-4-ylanilino)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]benzonitrile

C45H26N2O — CID 166033489

IUPAC4-[16-(N-dibenzofuran-4-ylanilino)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3cc4c(cc3c2)-c2cc3ccc(N(c5ccccc5)c5cccc6c5oc5ccccc56)cc3cc2-4)cc1
InChIInChI=1S/C45H26N2O/c46-27-28-13-15-29(16-14-28)30-17-18-31-23-39-41(25-33(31)21-30)40-24-32-19-20-36(22-34(32)26-42(39)40)47(35-7-2-1-3-8-35)43-11-6-10-38-37-9-4-5-12-44(37)48-45(38)43/h1-26H
InChIKeyHCDUYXSADPUBKT-UHFFFAOYSA-N
MW610.72 g/mol
LogP12.55
Rot. Bonds4

About 4-[16-(N-dibenzofuran-4-ylanilino)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]benzonitrile

4-[16-(N-dibenzofuran-4-ylanilino)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]benzonitrile (PubChem CID 166033489) has the molecular formula C45H26N2O and a molecular weight of 610.72 g/mol. Its IUPAC name is 4-[16-(N-dibenzofuran-4-ylanilino)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]benzonitrile.

Molecular Properties

Compound Name4-[16-(N-dibenzofuran-4-ylanilino)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]benzonitrile
PubChem CID166033489
Molecular FormulaC45H26N2O
Molecular Weight610.72 g/mol
Exact Mass610.20
IUPAC Name4-[16-(N-dibenzofuran-4-ylanilino)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc3cc4c(cc3c2)-c2cc3ccc(N(c5ccccc5)c5cccc6c5oc5ccccc56)cc3cc2-4)cc1
InChIInChI=1S/C45H26N2O/c46-27-28-13-15-29(16-14-28)30-17-18-31-23-39-41(25-33(31)21-30)40-24-32-19-20-36(22-34(32)26-42(39)40)47(35-7-2-1-3-8-35)43-11-6-10-38-37-9-4-5-12-44(37)48-45(38)43/h1-26H
InChIKeyHCDUYXSADPUBKT-UHFFFAOYSA-N
XLogP12.55
TPSA40.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.72
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[16-(N-dibenzofuran-4-ylanilino)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]benzonitrile with MolForge

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Related Compounds

N-(4-methylphenyl)-N-(16-phenyl-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl)dibenzofuran-4-amine
CID 166032751
N-[17-(4-tert-butylphenyl)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]-N-phenyldibenzofuran-4-amine
CID 166032684
N-(3-phenylphenyl)-N-[3-[3-(4-phenyl-N-(6-phenylnaphthalen-2-yl)anilino)phenyl]phenyl]dibenzofuran-4-amine
CID 167086684
N-[16-(2,3,4,5,6-pentadeuteriophenyl)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]-N-phenyldibenzofuran-4-amine
CID 166032595
4-[[7-(4-cyano-N-dibenzofuran-4-ylanilino)pyren-2-yl]-dibenzofuran-4-ylamino]benzonitrile
CID 129082360
4-[[18-(4-cyano-N-dibenzofuran-4-ylanilino)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-6-yl]-dibenzofuran-4-ylamino]benzonitrile
CID 90266440
N-(2-methylphenyl)-N-(16-phenyl-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl)dibenzofuran-4-amine
CID 166032551
N-[3-[3-[dibenzofuran-4-yl-(6-phenylnaphthalen-2-yl)amino]phenyl]phenyl]-N-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-4-amine
CID 167086293
N-[4-[3-(3-naphthalen-2-ylphenyl)phenyl]phenyl]-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-4-amine
CID 166566280
N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-[4-phenyl-3-(2-phenylphenyl)phenyl]dibenzofuran-4-amine
CID 177080790
N-[3-[4-[3-(N-dibenzofuran-4-ylanilino)phenyl]phenyl]phenyl]-N-phenyldibenzofuran-4-amine
CID 71126918
N-(3-naphthalen-2-ylphenyl)-N-(4-triphenylen-2-ylphenyl)dibenzofuran-4-amine
CID 167324321

Frequently Asked Questions

What is the IUPAC name of 4-[16-(N-dibenzofuran-4-ylanilino)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]benzonitrile?
The IUPAC name of 4-[16-(N-dibenzofuran-4-ylanilino)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]benzonitrile (CID 166033489) is 4-[16-(N-dibenzofuran-4-ylanilino)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]benzonitrile.
What is the SMILES notation for 4-[16-(N-dibenzofuran-4-ylanilino)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]benzonitrile?
The canonical SMILES for 4-[16-(N-dibenzofuran-4-ylanilino)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]benzonitrile is N#Cc1ccc(-c2ccc3cc4c(cc3c2)-c2cc3ccc(N(c5ccccc5)c5cccc6c5oc5ccccc56)cc3cc2-4)cc1.
What is the InChIKey of 4-[16-(N-dibenzofuran-4-ylanilino)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]benzonitrile?
The InChIKey is HCDUYXSADPUBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N2O/c46-27-28-13-15-29(16-14-28)30-17-18-31-23-39-41(25-33(31)21-30)40-24-32-19-20-36(22-34(32)26-42(39)40)47(35-7-2-1-3-8-35)43-11-6-10-38-37-9-4-5-12-44(37)48-45(38)43/h1-26H.
What are the key properties of 4-[16-(N-dibenzofuran-4-ylanilino)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]benzonitrile?
4-[16-(N-dibenzofuran-4-ylanilino)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]benzonitrile has a molecular weight of 610.72 g/mol, XLogP of 12.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[16-(N-dibenzofuran-4-ylanilino)-6-pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaenyl]benzonitrile is sourced from PubChem (CID 166033489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).